DFT Study of the Biological Activity of Fullerenol - Cisplatin Conjugate as an Antitumor Therapy Agent

In the era of increasing effectiveness treatment methods and drugs used in modern neuro-oncology, targeted delivery diagnostic medicinal substances to tumor is great importance. The aim work study silico optimal rational approaches creation nanocontainers for drug delivery. Here we present results DFT simulation molecular electronic structure, as well possible mechanisms formation water-soluble conjugate cytotoxic cisplatin (cis-[Pt(NH3)2Cl2]) fullerenol (C60(OH)24). calculations were performed using DFT/CAM-B3LYP/cc-pvdz/LanL2DZ(Pt) level theory. Polarizable Continuum Model (PCM) was solvent phase calculations. From calculation structural parameters structure C60(OH)24 - conjugate, concluded that aqueous solution stable hydrogen bonds are formed between molecules cisplatin. Biological activity descriptors calculated, which showed has a higher reactivity than molecule.